2-benzyl-4-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid

Details

• Internal ID: ea1ea23b-b9e8-4d69-994a-e426cdd1834a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-benzyl-4-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
• InChI: InChI=1S/C20H22O9/c21-9-14-16(23)17(24)18(25)20(29-14)28-13-8-12(22)7-11(15(13)19(26)27)6-10-4-2-1-3-5-10/h1-5,7-8,14,16-18,20-25H,6,9H2,(H,26,27)/t14-,16-,17+,18-,20-/m1/s1
• InChI Key: FMDSCPPQABHNLB-UVNCQSPWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₉
• Molecular Weight: 406.40 g/mol
• Exact Mass: 406.12638228 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 0.90

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.00%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.78%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.27%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	93.12%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.72%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.88%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.36%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.92%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.51%	95.89%
CHEMBL3194	P02766	Transthyretin	83.05%	90.71%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.61%	94.62%
CHEMBL1255126	O15151	Protein Mdm4	81.89%	90.20%

Plants that contains it

• Senna obtusifolia

Cross-Links

• PubChem: 91011108
• LOTUS: LTS0127527
• wikiData: Q104997735